data_15563 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N chemical shift assignment of N-terminal end (1-85) of human SRC ; _BMRB_accession_number 15563 _BMRB_flat_file_name bmr15563.str _Entry_type original _Submission_date 2007-11-26 _Accession_date 2007-11-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Perez Yolanda . . 2 Bernad Pau . . 3 Gair Margarida . . 4 Pons Miquel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "13C chemical shifts" 266 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-20 update BMRB 'complete entry citation' 2009-06-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Characterization of the Natively Unfolded N-Terminal Domain of Human c-Src Kinase: Insights into the Role of Phosphorylation of the Unique Domain. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19520085 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Perez Yolanda . . 2 Gairi Margarida . . 3 Pons Miquel . . 4 Bernado Pau . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 391 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 136 _Page_last 148 _Year 2009 _Details . loop_ _Keyword SRC unfolded stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name USRC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label USRC $USRC stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_USRC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common USRC _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MASNKSKPKDASQRRRSLEP AENVHGAGGGAFPASQTPSK PASADGHRGPSAAFAPAAAE PKLFGGFNSSDTVTSPQRAG PLAGGSAWSHPQFEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 ASN 5 LYS 6 SER 7 LYS 8 PRO 9 LYS 10 ASP 11 ALA 12 SER 13 GLN 14 ARG 15 ARG 16 ARG 17 SER 18 LEU 19 GLU 20 PRO 21 ALA 22 GLU 23 ASN 24 VAL 25 HIS 26 GLY 27 ALA 28 GLY 29 GLY 30 GLY 31 ALA 32 PHE 33 PRO 34 ALA 35 SER 36 GLN 37 THR 38 PRO 39 SER 40 LYS 41 PRO 42 ALA 43 SER 44 ALA 45 ASP 46 GLY 47 HIS 48 ARG 49 GLY 50 PRO 51 SER 52 ALA 53 ALA 54 PHE 55 ALA 56 PRO 57 ALA 58 ALA 59 ALA 60 GLU 61 PRO 62 LYS 63 LEU 64 PHE 65 GLY 66 GLY 67 PHE 68 ASN 69 SER 70 SER 71 ASP 72 THR 73 VAL 74 THR 75 SER 76 PRO 77 GLN 78 ARG 79 ALA 80 GLY 81 PRO 82 LEU 83 ALA 84 GLY 85 GLY 86 SER 87 ALA 88 TRP 89 SER 90 HIS 91 PRO 92 GLN 93 PHE 94 GLU 95 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2H8H "Src Kinase In Complex With A Quinazoline Inhibitor" 87.37 535 100.00 100.00 3.02e-46 DBJ BAI47379 "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog [synthetic construct]" 89.47 536 98.82 98.82 4.49e-47 GB AAA60584 "pp60 c-src-1 protein [Homo sapiens]" 89.47 536 98.82 98.82 4.49e-47 GB AAH11566 "SRC protein [Homo sapiens]" 89.47 536 98.82 98.82 4.49e-47 GB AAH51270 "V-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog (avian) [Homo sapiens]" 89.47 536 98.82 98.82 4.49e-47 GB AAX29840 "v-src sarcoma viral oncogene-like [synthetic construct]" 89.47 537 98.82 98.82 4.58e-47 GB ACE86438 "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog (avian) protein [synthetic construct]" 89.47 536 98.82 98.82 4.49e-47 REF NP_001248263 "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog [Macaca mulatta]" 89.47 536 97.65 97.65 3.90e-46 REF NP_005408 "proto-oncogene tyrosine-protein kinase Src [Homo sapiens]" 89.47 536 98.82 98.82 4.49e-47 REF NP_938033 "proto-oncogene tyrosine-protein kinase Src [Homo sapiens]" 89.47 536 98.82 98.82 4.49e-47 REF XP_004062179 "PREDICTED: neuronal proto-oncogene tyrosine-protein kinase Src-like [Gorilla gorilla gorilla]" 89.47 482 98.82 98.82 4.64e-47 REF XP_005569018 "PREDICTED: neuronal proto-oncogene tyrosine-protein kinase Src isoform X1 [Macaca fascicularis]" 89.47 553 97.65 97.65 4.50e-46 SP P12931 "RecName: Full=Proto-oncogene tyrosine-protein kinase Src; AltName: Full=Proto-oncogene c-Src; AltName: Full=pp60c-src; Short=p6" 89.47 536 98.82 98.82 4.49e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $USRC . 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $USRC 'recombinant technology' . Escherichia coli . pet14a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM USRC in 50 mM acetate pH=4.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $USRC 0.6 mM '[U-100% 13C; U-100% 15N]' PMSF 0.2 mM 'natural abundance' 'sodium acetate' 50 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_COCON_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D COCON' _Sample_label $sample_1 save_ save_2D_CON_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_3D_CBCACON_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACON' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 4.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '10 mM internal DSS' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D COCON' '2D CON' '3D CBCACON' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name USRC _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 171.927 0.000 1 2 2 2 ALA C C 174.420 0.092 1 3 2 2 ALA CA C 49.712 0.000 1 4 2 2 ALA CB C 16.290 0.000 1 5 3 3 SER H H 8.082 0.000 1 6 3 3 SER C C 171.349 0.030 1 7 3 3 SER CA C 55.397 0.000 1 8 3 3 SER CB C 61.113 0.000 1 9 3 3 SER N N 119.118 0.034 1 10 4 4 ASN H H 8.668 0.000 1 11 4 4 ASN C C 172.487 0.056 1 12 4 4 ASN CA C 50.480 0.000 1 13 4 4 ASN CB C 36.035 0.000 1 14 4 4 ASN N N 121.382 0.086 1 15 5 5 LYS H H 8.417 0.000 1 16 5 5 LYS C C 173.792 0.040 1 17 5 5 LYS CA C 53.638 0.000 1 18 5 5 LYS CB C 30.154 0.000 1 19 5 5 LYS N N 121.885 0.028 1 20 6 6 SER H H 8.320 0.000 1 21 6 6 SER C C 171.183 0.039 1 22 6 6 SER CA C 55.542 0.000 1 23 6 6 SER CB C 61.158 0.000 1 24 6 6 SER N N 117.190 0.041 1 25 7 7 LYS H H 8.423 0.000 1 26 7 7 LYS C C 171.706 0.031 1 27 7 7 LYS CA C 51.564 0.000 1 28 7 7 LYS CB C 29.733 0.000 1 29 7 7 LYS N N 124.403 0.034 1 30 8 8 PRO C C 174.237 0.001 1 31 8 8 PRO CA C 60.356 0.000 1 32 8 8 PRO CB C 29.363 0.000 1 33 8 8 PRO N N 137.491 0.062 1 34 9 9 LYS H H 8.539 0.000 1 35 9 9 LYS C C 173.705 0.033 1 36 9 9 LYS CA C 53.907 0.000 1 37 9 9 LYS CB C 30.137 0.000 1 38 9 9 LYS N N 121.726 0.021 1 39 10 10 ASP H H 8.323 0.000 1 40 10 10 ASP C C 173.466 0.033 1 41 10 10 ASP CA C 51.491 0.000 1 42 10 10 ASP CB C 38.515 0.000 1 43 10 10 ASP N N 121.413 0.011 1 44 11 11 ALA H H 8.493 0.000 1 45 11 11 ALA C C 175.476 0.029 1 46 11 11 ALA CA C 50.233 0.000 1 47 11 11 ALA CB C 16.116 0.000 1 48 11 11 ALA N N 125.380 0.028 1 49 12 12 SER H H 8.394 0.000 1 50 12 12 SER C C 172.567 0.000 1 51 12 12 SER CA C 56.561 0.000 1 52 12 12 SER CB C 60.835 0.000 1 53 12 12 SER N N 114.825 0.046 1 54 13 13 GLN H H 8.255 0.000 1 55 13 13 GLN C C 173.299 0.040 1 56 13 13 GLN CA C 53.257 0.000 1 57 13 13 GLN CB C 26.424 0.000 1 58 13 13 GLN N N 121.498 0.043 1 59 14 14 ARG H H 8.254 0.000 1 60 14 14 ARG C C 173.579 0.003 1 61 14 14 ARG CA C 53.650 0.000 1 62 14 14 ARG CB C 27.919 0.000 1 63 14 14 ARG N N 121.887 0.020 1 64 16 16 ARG C C 173.568 0.045 1 65 16 16 ARG CA C 53.606 0.000 1 66 16 16 ARG CB C 28.047 0.000 1 67 17 17 SER H H 8.393 0.000 1 68 17 17 SER C C 171.478 0.016 1 69 17 17 SER CA C 55.676 0.000 1 70 17 17 SER CB C 61.035 0.000 1 71 17 17 SER N N 117.124 0.014 1 72 18 18 LEU H H 8.344 0.000 1 73 18 18 LEU C C 174.295 0.100 1 74 18 18 LEU CA C 52.206 0.000 1 75 18 18 LEU CB C 39.491 0.000 1 76 18 18 LEU N N 123.770 0.025 1 77 19 19 GLU H H 8.329 0.000 1 78 19 19 GLU C C 171.663 0.073 1 79 19 19 GLU CA C 51.568 0.000 1 80 19 19 GLU CB C 26.589 0.000 1 81 19 19 GLU N N 122.822 0.018 1 82 20 20 PRO C C 174.099 0.132 1 83 20 20 PRO CA C 60.626 0.000 1 84 20 20 PRO CB C 29.219 0.000 1 85 20 20 PRO N N 137.484 0.121 1 86 21 21 ALA H H 8.459 0.000 1 87 21 21 ALA C C 175.086 0.042 1 88 21 21 ALA CA C 49.981 0.000 1 89 21 21 ALA CB C 16.175 0.000 1 90 21 21 ALA N N 123.880 0.020 1 91 22 22 GLU H H 8.378 0.000 1 92 22 22 GLU C C 173.343 0.030 1 93 22 22 GLU CA C 53.729 0.000 1 94 22 22 GLU CB C 27.334 0.000 1 95 22 22 GLU N N 119.229 0.052 1 96 23 23 ASN H H 8.459 0.000 1 97 23 23 ASN C C 172.476 0.001 1 98 23 23 ASN CA C 50.315 0.000 1 99 23 23 ASN CB C 35.951 0.000 1 100 23 23 ASN N N 119.773 0.034 1 101 24 24 VAL H H 8.059 0.000 1 102 24 24 VAL C C 173.533 0.362 1 103 24 24 VAL CA C 59.834 0.000 1 104 24 24 VAL CB C 29.576 0.000 1 105 24 24 VAL N N 120.043 0.018 1 106 25 25 HIS H H 8.627 0.000 1 107 25 25 HIS C C 172.113 0.050 1 108 25 25 HIS CA C 52.568 0.000 1 109 25 25 HIS CB C 26.113 0.000 1 110 25 25 HIS N N 121.425 0.045 1 111 26 26 GLY H H 8.386 0.000 1 112 26 26 GLY C C 171.012 0.029 1 113 26 26 GLY CA C 42.382 0.000 1 114 26 26 GLY N N 110.046 0.022 1 115 27 27 ALA H H 8.367 0.000 1 116 27 27 ALA C C 175.651 0.038 1 117 27 27 ALA CA C 49.938 0.000 1 118 27 27 ALA CB C 16.376 0.000 1 119 27 27 ALA N N 123.844 0.027 1 120 28 28 GLY H H 8.534 0.000 1 121 28 28 GLY C C 172.037 0.071 1 122 28 28 GLY CA C 42.596 0.000 1 123 28 28 GLY N N 108.351 0.028 1 124 29 29 GLY H H 8.339 0.000 1 125 29 29 GLY C C 171.840 0.112 1 126 29 29 GLY CA C 42.624 0.000 1 127 29 29 GLY N N 108.581 0.075 1 128 30 30 GLY H H 8.291 0.000 1 129 30 30 GLY C C 170.780 0.035 1 130 30 30 GLY CA C 42.215 0.000 1 131 30 30 GLY N N 108.532 0.080 1 132 31 31 ALA H H 8.260 0.000 1 133 31 31 ALA C C 174.261 0.038 1 134 31 31 ALA CA C 49.517 0.000 1 135 31 31 ALA CB C 16.444 0.000 1 136 31 31 ALA N N 123.256 0.045 1 137 32 32 PHE H H 8.229 0.000 1 138 32 32 PHE C C 171.119 0.003 1 139 32 32 PHE CA C 52.841 0.000 1 140 32 32 PHE CB C 36.232 0.000 1 141 32 32 PHE N N 120.143 0.016 1 142 33 33 PRO C C 173.910 0.027 1 143 33 33 PRO CA C 60.380 0.000 1 144 33 33 PRO CB C 29.224 0.000 1 145 33 33 PRO N N 137.342 0.010 1 146 34 34 ALA H H 8.557 0.000 1 147 34 34 ALA C C 175.175 0.018 1 148 34 34 ALA CA C 49.863 0.000 1 149 34 34 ALA CB C 16.283 0.000 1 150 34 34 ALA N N 124.621 0.112 1 151 35 35 SER H H 8.324 0.000 1 152 35 35 SER C C 171.751 0.042 1 153 35 35 SER CA C 55.583 0.000 1 154 35 35 SER CB C 61.040 0.000 1 155 35 35 SER N N 114.743 0.081 1 156 36 36 GLN H H 8.428 0.000 1 157 36 36 GLN C C 172.995 0.043 1 158 36 36 GLN CA C 52.952 0.000 1 159 36 36 GLN CB C 26.858 0.000 1 160 36 36 GLN N N 121.991 0.036 1 161 37 37 THR H H 8.312 0.000 1 162 37 37 THR C C 169.938 0.037 1 163 37 37 THR CA C 57.175 0.000 1 164 37 37 THR CB C 66.961 0.000 1 165 37 37 THR N N 118.399 0.037 1 166 38 38 PRO C C 174.108 0.024 1 167 38 38 PRO CA C 60.492 0.000 1 168 38 38 PRO CB C 29.377 0.024 1 169 38 38 PRO N N 139.230 0.006 1 170 39 39 SER H H 8.471 0.000 1 171 39 39 SER C C 171.297 0.054 1 172 39 39 SER CA C 55.663 0.000 1 173 39 39 SER CB C 61.079 0.000 1 174 39 39 SER N N 116.822 0.042 1 175 40 40 LYS H H 8.366 0.000 1 176 40 40 LYS C C 171.552 0.034 1 177 40 40 LYS CA C 51.530 0.000 1 178 40 40 LYS CB C 29.893 0.000 1 179 40 40 LYS N N 124.019 0.059 1 180 41 41 PRO C C 173.955 0.008 1 181 41 41 PRO CA C 60.386 0.000 1 182 41 41 PRO CB C 29.220 0.000 1 183 41 41 PRO N N 137.407 0.064 1 184 42 42 ALA H H 8.470 0.000 1 185 42 42 ALA C C 175.256 0.004 1 186 42 42 ALA CA C 49.996 0.000 1 187 42 42 ALA CB C 16.217 0.000 1 188 42 42 ALA N N 124.441 0.000 1 189 43 43 SER H H 8.320 0.000 1 190 43 43 SER C C 171.582 0.005 1 191 43 43 SER CA C 55.635 0.000 1 192 43 43 SER CB C 61.052 0.000 1 193 43 43 SER N N 114.492 0.023 1 194 44 44 ALA H H 8.323 0.000 1 195 44 44 ALA C C 174.581 0.072 1 196 44 44 ALA CA C 49.353 0.000 1 197 44 44 ALA CB C 16.505 0.000 1 198 44 44 ALA N N 125.895 0.014 1 199 45 45 ASP H H 8.348 0.000 1 200 45 45 ASP C C 174.177 0.199 1 201 45 45 ASP CA C 51.608 0.000 1 202 45 45 ASP CB C 38.266 0.000 1 203 45 45 ASP N N 121.484 0.027 1 204 46 46 GLY H H 8.331 0.000 1 205 46 46 GLY C C 171.551 0.014 1 206 46 46 GLY CA C 42.727 0.000 1 207 46 46 GLY N N 109.092 0.078 1 208 47 47 HIS H H 8.407 0.000 1 209 47 47 HIS C C 171.625 0.031 1 210 47 47 HIS CA C 52.925 0.000 1 211 47 47 HIS CB C 25.760 0.000 1 212 47 47 HIS N N 118.097 0.026 1 213 48 48 ARG H H 8.424 0.000 1 214 48 48 ARG C C 173.514 0.042 1 215 48 48 ARG CA C 53.262 0.000 1 216 48 48 ARG CB C 28.288 0.000 1 217 48 48 ARG N N 122.277 0.030 1 218 49 49 GLY H H 8.372 0.000 1 219 49 49 GLY C C 168.976 0.040 1 220 49 49 GLY CA C 41.671 0.000 1 221 49 49 GLY N N 110.275 0.013 1 222 50 50 PRO C C 174.509 0.002 1 223 50 50 PRO CA C 60.570 0.000 1 224 50 50 PRO CB C 29.403 0.000 1 225 50 50 PRO N N 134.173 0.053 1 226 51 51 SER H H 8.485 0.000 1 227 51 51 SER C C 171.767 0.130 1 228 51 51 SER CA C 55.525 0.000 1 229 51 51 SER CB C 61.162 0.000 1 230 51 51 SER N N 116.116 0.014 1 231 52 52 ALA H H 8.474 0.000 1 232 52 52 ALA C C 174.509 0.002 1 233 52 52 ALA CA C 49.541 0.000 1 234 52 52 ALA CB C 16.427 0.000 1 235 52 52 ALA N N 126.091 0.086 1 236 53 53 ALA H H 8.107 0.000 1 237 53 53 ALA C C 174.711 0.053 1 238 53 53 ALA CA C 50.087 0.000 1 239 53 53 ALA CB C 16.111 0.000 1 240 53 53 ALA N N 123.219 0.017 1 241 54 54 PHE H H 8.242 0.000 1 242 54 54 PHE C C 172.062 0.000 1 243 54 54 PHE CA C 54.599 0.000 1 244 54 54 PHE CB C 36.886 0.000 1 245 54 54 PHE N N 119.021 0.003 1 246 55 55 ALA H H 8.136 0.000 1 247 55 55 ALA C C 171.973 0.003 1 248 55 55 ALA CA C 47.393 0.000 1 249 55 55 ALA CB C 15.706 0.000 1 250 55 55 ALA N N 127.300 0.033 1 251 56 56 PRO C C 173.894 0.002 1 252 56 56 PRO CA C 60.205 0.000 1 253 56 56 PRO CB C 29.287 0.000 1 254 56 56 PRO N N 135.327 0.001 1 255 57 57 ALA H H 8.406 0.000 1 256 57 57 ALA C C 174.764 0.001 1 257 57 57 ALA CA C 49.622 0.000 1 258 57 57 ALA CB C 16.286 0.000 1 259 57 57 ALA N N 124.173 0.007 1 260 58 58 ALA H H 8.285 0.000 1 261 58 58 ALA C C 174.465 0.007 1 262 58 58 ALA CA C 49.752 0.000 1 263 58 58 ALA CB C 16.314 0.000 1 264 58 58 ALA N N 123.386 0.013 1 265 59 59 ALA H H 8.166 0.000 1 266 59 59 ALA C C 171.073 0.004 1 267 59 59 ALA CA C 49.023 0.000 1 268 59 59 ALA CB C 16.511 0.000 1 269 59 59 ALA N N 122.674 0.013 1 270 60 60 GLU H H 8.751 0.000 1 271 60 60 GLU C C 171.956 0.429 1 272 60 60 GLU CA C 51.536 0.000 1 273 60 60 GLU CB C 26.587 0.000 1 274 60 60 GLU N N 115.435 0.013 1 275 61 61 PRO C C 173.982 0.005 1 276 61 61 PRO CA C 60.513 0.000 1 277 61 61 PRO CB C 29.299 0.000 1 278 61 61 PRO N N 137.515 0.148 1 279 62 62 LYS H H 8.416 0.000 1 280 62 62 LYS C C 173.569 0.017 1 281 62 62 LYS CA C 53.376 0.000 1 282 62 62 LYS CB C 30.092 0.000 1 283 62 62 LYS N N 121.292 0.015 1 284 63 63 LEU H H 8.205 0.000 1 285 63 63 LEU C C 174.140 0.075 1 286 63 63 LEU CA C 52.140 0.000 1 287 63 63 LEU CB C 39.681 0.000 1 288 63 63 LEU N N 123.141 0.018 1 289 64 64 PHE H H 8.343 0.000 1 290 64 64 PHE C C 173.398 0.032 1 291 64 64 PHE CA C 55.012 0.000 1 292 64 64 PHE CB C 36.804 0.000 1 293 64 64 PHE N N 120.941 0.024 1 294 65 65 GLY H H 8.376 0.000 1 295 65 65 GLY C C 171.567 0.039 1 296 65 65 GLY CA C 42.559 0.000 1 297 65 65 GLY N N 110.990 0.054 1 298 66 66 GLY H H 7.799 0.000 1 299 66 66 GLY C C 170.974 0.042 1 300 66 66 GLY CA C 42.228 0.000 1 301 66 66 GLY N N 107.749 0.063 1 302 67 67 PHE H H 8.171 0.000 1 303 67 67 PHE C C 172.611 0.006 1 304 67 67 PHE CA C 54.604 0.000 1 305 67 67 PHE CB C 36.818 0.000 1 306 67 67 PHE N N 120.206 1.036 1 307 68 68 ASN H H 8.311 0.000 1 308 68 68 ASN C C 172.603 0.674 1 309 68 68 ASN CA C 50.227 0.000 1 310 68 68 ASN CB C 36.285 0.000 1 311 68 68 ASN N N 122.497 0.014 1 312 69 69 SER H H 8.362 0.000 1 313 69 69 SER C C 172.021 0.005 1 314 69 69 SER CA C 55.992 0.000 1 315 69 69 SER CB C 60.997 0.000 1 316 69 69 SER N N 116.799 0.016 1 317 70 70 SER H H 8.408 0.000 1 318 70 70 SER C C 171.531 0.036 1 319 70 70 SER CA C 55.977 0.000 1 320 70 70 SER CB C 60.991 0.000 1 321 70 70 SER N N 117.324 0.073 1 322 71 71 ASP H H 8.289 0.000 1 323 71 71 ASP C C 173.493 0.003 1 324 71 71 ASP CA C 51.654 0.000 1 325 71 71 ASP CB C 37.935 0.000 1 326 71 71 ASP N N 121.799 0.037 1 327 72 72 THR H H 8.102 0.000 1 328 72 72 THR C C 171.862 0.056 1 329 72 72 THR CA C 59.402 0.000 1 330 72 72 THR CB C 67.031 0.000 1 331 72 72 THR N N 114.196 0.039 1 332 73 73 VAL H H 8.189 0.000 1 333 73 73 VAL C C 173.568 0.054 1 334 73 73 VAL CA C 59.881 0.000 1 335 73 73 VAL CB C 29.940 0.000 1 336 73 73 VAL N N 122.576 0.043 1 337 74 74 THR H H 8.273 0.000 1 338 74 74 THR C C 171.509 0.044 1 339 74 74 THR CA C 59.081 0.000 1 340 74 74 THR CB C 66.994 0.000 1 341 74 74 THR N N 117.645 0.096 1 342 75 75 SER H H 8.311 0.000 1 343 75 75 SER C C 170.110 0.407 1 344 75 75 SER CA C 53.714 0.000 1 345 75 75 SER CB C 60.616 0.000 1 346 75 75 SER N N 119.406 0.042 1 347 76 76 PRO C C 174.219 0.052 1 348 76 76 PRO CA C 60.751 0.000 1 349 76 76 PRO CB C 29.204 0.000 1 350 76 76 PRO N N 137.786 0.020 1 351 77 77 GLN H H 8.444 0.000 1 352 77 77 GLN C C 173.223 0.073 1 353 77 77 GLN CA C 53.203 0.000 1 354 77 77 GLN CB C 26.557 0.000 1 355 77 77 GLN N N 120.091 0.032 1 356 78 78 ARG H H 8.340 0.000 1 357 78 78 ARG C C 172.860 0.049 1 358 78 78 ARG CA C 53.159 0.000 1 359 78 78 ARG CB C 28.068 0.000 1 360 78 78 ARG N N 122.386 0.032 1 361 79 79 ALA H H 8.359 0.000 1 362 79 79 ALA C C 174.864 0.044 1 363 79 79 ALA CA C 49.605 0.000 1 364 79 79 ALA CB C 16.843 0.000 1 365 79 79 ALA N N 125.329 0.016 1 366 80 80 GLY H H 8.226 0.000 1 367 80 80 GLY C C 169.148 0.046 1 368 80 80 GLY CA C 41.765 0.000 1 369 80 80 GLY N N 108.433 0.017 1 370 81 81 PRO C C 174.539 0.003 1 371 81 81 PRO CA C 60.568 0.000 1 372 81 81 PRO CB C 29.327 0.000 1 373 81 81 PRO N N 133.859 0.013 1 374 82 82 LEU H H 8.382 0.000 1 375 82 82 LEU C C 174.596 0.035 1 376 82 82 LEU CA C 52.366 0.000 1 377 82 82 LEU CB C 39.266 0.000 1 378 82 82 LEU N N 121.611 0.019 1 379 83 83 ALA H H 8.231 0.000 1 380 83 83 ALA C C 175.325 0.038 1 381 83 83 ALA CA C 49.963 0.000 1 382 83 83 ALA CB C 16.254 0.000 1 383 83 83 ALA N N 124.589 0.042 1 384 84 84 GLY H H 8.319 0.000 1 385 84 84 GLY C C 171.988 0.041 1 386 84 84 GLY CA C 42.555 0.000 1 387 84 84 GLY N N 108.022 0.017 1 388 85 85 GLY H H 8.259 0.000 1 389 85 85 GLY C C 171.563 0.044 1 390 85 85 GLY CA C 42.461 0.000 1 391 85 85 GLY N N 108.488 0.050 1 392 86 86 SER H H 8.291 0.000 1 393 86 86 SER C C 171.813 0.039 1 394 86 86 SER CA C 55.695 0.000 1 395 86 86 SER CB C 61.130 0.000 1 396 86 86 SER N N 115.466 0.021 1 397 87 87 ALA H H 8.366 0.000 1 398 87 87 ALA C C 174.685 0.039 1 399 87 87 ALA CA C 50.072 0.000 1 400 87 87 ALA CB C 16.099 0.000 1 401 87 87 ALA N N 125.288 0.008 1 402 88 88 TRP H H 7.929 0.000 1 403 88 88 TRP C C 173.340 0.033 1 404 88 88 TRP CA C 54.356 0.000 1 405 88 88 TRP CB C 26.641 0.000 1 406 88 88 TRP N N 118.862 0.073 1 407 89 89 SER H H 7.911 0.000 1 408 89 89 SER C C 170.688 0.039 1 409 89 89 SER CA C 55.413 0.000 1 410 89 89 SER CB C 61.022 0.000 1 411 89 89 SER N N 116.824 0.012 1 412 90 90 HIS H H 8.192 0.000 1 413 90 90 HIS C C 169.287 0.035 1 414 90 90 HIS CA C 50.547 0.000 1 415 90 90 HIS CB C 25.709 0.000 1 416 90 90 HIS N N 120.097 0.021 1 417 91 91 PRO C C 173.940 0.040 1 418 91 91 PRO CA C 60.547 0.000 1 419 91 91 PRO CB C 29.322 0.000 1 420 91 91 PRO N N 137.024 0.037 1 421 92 92 GLN H H 8.558 0.000 1 422 92 92 GLN C C 172.763 0.034 1 423 92 92 GLN CA C 53.323 0.000 1 424 92 92 GLN CB C 26.675 0.000 1 425 92 92 GLN N N 120.852 0.058 1 426 93 93 PHE H H 8.234 0.000 1 427 93 93 PHE C C 172.641 0.104 1 428 93 93 PHE CA C 55.123 0.000 1 429 93 93 PHE CB C 36.878 0.000 1 430 93 93 PHE N N 120.239 0.024 1 431 94 94 GLU H H 8.504 0.000 1 432 94 94 GLU C C 172.235 0.007 1 433 94 94 GLU CA C 53.533 0.000 1 434 94 94 GLU CB C 27.461 0.000 1 435 94 94 GLU N N 120.858 0.068 1 436 95 95 LYS H H 7.980 0.000 1 437 95 95 LYS N N 126.963 0.020 1 stop_ save_